Chemical Components in the PDB

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1O9 : Summary

Code

1O9

One-letter code

X

Molecule name

(4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
OpenEye OEToolkits 1.7.6 (2S,4S,5R)-1-(4-tert-butylphenyl)carbonyl-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

Formula

C27 H32 N4 O3 S

Formal charge

0

Molecular weight

492.633 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C4(N(C(=O)c1ccc(cc1)C(C)(C)C)C(c2nccs2)C(c3nccnc3)C4)CC(C)C
SMILES CACTVS 3.370 CC(C)C[C]1(C[CH]([CH](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)c4cnccn4)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC1(CC(C(N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)c4cnccn4)C(=O)O
Canonical SMILES CACTVS 3.370 CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)c4cnccn4)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)c4cnccn4)C(=O)O

IUPAC InChI

InChI=1S/C27H32N4O3S/c1-17(2)14-27(25(33)34)15-20(21-16-28-10-11-29-21)22(23-30-12-13-35-23)31(27)24(32)18-6-8-19(9-7-18)26(3,4)5/h6-13,16-17,20,22H,14-15H2,1-5H3,(H,33,34)/t20-,22-,27+/m1/s1

IUPAC InChI key

ZQOLMKRLEPUUFO-NTOOTBGVSA-N
1O9

wwPDB Information

Atom count

67 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned